(2S,5R)-5-(aminomethyl)-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]oxolane-2-carboxamide;dihydrochloride

C18H26Cl2F3N3O2 — CID 120796839

IUPAC(2S,5R)-5-(aminomethyl)-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]oxolane-2-carboxamide;dihydrochloride
SMILESCl.Cl.NC[C@H]1CC[C@@H](C(=O)Nc2cc(C(F)(F)F)ccc2N2CCCCC2)O1
InChIInChI=1S/C18H24F3N3O2.2ClH/c19-18(20,21)12-4-6-15(24-8-2-1-3-9-24)14(10-12)23-17(25)16-7-5-13(11-22)26-16;;/h4,6,10,13,16H,1-3,5,7-9,11,22H2,(H,23,25);2*1H/t13-,16+;;/m1../s1
InChIKeyFEZPOJPHWGCYQY-QUHUPCLFSA-N
MW444.33 g/mol
LogP3.98
Rot. Bonds4

About (2S,5R)-5-(aminomethyl)-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]oxolane-2-carboxamide;dihydrochloride

(2S,5R)-5-(aminomethyl)-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]oxolane-2-carboxamide;dihydrochloride (PubChem CID 120796839) has the molecular formula C18H26Cl2F3N3O2 and a molecular weight of 444.33 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]oxolane-2-carboxamide;dihydrochloride.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]oxolane-2-carboxamide;dihydrochloride
PubChem CID120796839
Molecular FormulaC18H26Cl2F3N3O2
Molecular Weight444.33 g/mol
Exact Mass443.14
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]oxolane-2-carboxamide;dihydrochloride
SMILESCl.Cl.NC[C@H]1CC[C@@H](C(=O)Nc2cc(C(F)(F)F)ccc2N2CCCCC2)O1
InChIInChI=1S/C18H24F3N3O2.2ClH/c19-18(20,21)12-4-6-15(24-8-2-1-3-9-24)14(10-12)23-17(25)16-7-5-13(11-22)26-16;;/h4,6,10,13,16H,1-3,5,7-9,11,22H2,(H,23,25);2*1H/t13-,16+;;/m1../s1
InChIKeyFEZPOJPHWGCYQY-QUHUPCLFSA-N
XLogP3.98
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.33
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-(5-carbamoyl-2-pyrrolidin-1-ylphenyl)oxolane-2-carboxamide
CID 120784950
(2S)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]oxolane-2-carboxamide
CID 39964639
N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]piperidine-4-carboxamide;dihydrochloride
CID 119828226
(2S,5R)-5-(aminomethyl)-N-[2-(2,2-difluoroethylsulfanyl)-5-(trifluoromethyl)phenyl]oxolane-2-carboxamide;hydrochloride
CID 120794177
(2S,4S)-2-methyl-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]piperidine-4-carboxamide;dihydrochloride
CID 120639496
(1S)-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]cyclohex-3-ene-1-carboxamide
CID 8849710
4-(aminomethyl)-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide;dihydrochloride
CID 119828240
1-acetyl-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 108804445
(2S,5R)-5-(aminomethyl)-N-(2,4,5-trifluorophenyl)oxolane-2-carboxamide;hydrochloride
CID 120786075
2-methyl-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 42896639
(3S)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7996245
2-(methylamino)-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]acetamide;dihydrochloride
CID 119828236

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]oxolane-2-carboxamide;dihydrochloride?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]oxolane-2-carboxamide;dihydrochloride (CID 120796839) is (2S,5R)-5-(aminomethyl)-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]oxolane-2-carboxamide;dihydrochloride.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]oxolane-2-carboxamide;dihydrochloride?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]oxolane-2-carboxamide;dihydrochloride is Cl.Cl.NC[C@H]1CC[C@@H](C(=O)Nc2cc(C(F)(F)F)ccc2N2CCCCC2)O1.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]oxolane-2-carboxamide;dihydrochloride?
The InChIKey is FEZPOJPHWGCYQY-QUHUPCLFSA-N. The full InChI is InChI=1S/C18H24F3N3O2.2ClH/c19-18(20,21)12-4-6-15(24-8-2-1-3-9-24)14(10-12)23-17(25)16-7-5-13(11-22)26-16;;/h4,6,10,13,16H,1-3,5,7-9,11,22H2,(H,23,25);2*1H/t13-,16+;;/m1../s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]oxolane-2-carboxamide;dihydrochloride?
(2S,5R)-5-(aminomethyl)-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]oxolane-2-carboxamide;dihydrochloride has a molecular weight of 444.33 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(aminomethyl)-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]oxolane-2-carboxamide;dihydrochloride is sourced from PubChem (CID 120796839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).